Mn4Cu3(PdSe6)2
Alexandria ALEXAlex-ID: agm009453597 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4D12_47_spg12
MnSe2 MnCu3Se4 PdSe
2025-02-07 11:01:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009453597).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm009453597
data_agm009453597
_cell_length_a 7.36234
_cell_length_b 7.36234
_cell_length_c 18.34818
_cell_angle_alpha 89.63946
_cell_angle_beta 90.36054
_cell_angle_gamma 120.24224
_cell_volume 859.16907
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1 Mn 0.16520 0.83480 0.33312 1.00000
Mn2 Mn 0.83480 0.16520 0.66688 1.00000
Mn3 Mn 0.00000 0.50000 0.00000 1.00000
Mn4 Mn 0.66578 0.83500 0.33318 1.00000
Mn5 Mn 0.33422 0.16500 0.66682 1.00000
Mn6 Mn 0.50000 0.00000 0.00000 1.00000
Mn7 Mn 0.16500 0.33422 0.33318 1.00000
Mn8 Mn 0.83500 0.66578 0.66682 1.00000
Cu1 Cu 0.33321 0.66679 0.54043 1.00000
Cu2 Cu 0.00199 0.99801 0.87499 1.00000
Cu3 Cu 0.66300 0.33700 0.20593 1.00000
Cu4 Cu 0.33700 0.66300 0.79407 1.00000
Cu5 Cu 0.99801 0.00199 0.12501 1.00000
Cu6 Cu 0.66679 0.33321 0.45957 1.00000
Pd1 Pd 0.67064 0.32936 0.83228 1.00000
Pd2 Pd 0.32936 0.67064 0.16772 1.00000
Pd3 Pd 0.00000 0.00000 0.50000 1.00000
Pd4 Pd 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.15755 0.84245 0.58798 1.00000
Se2 Se 0.82579 0.17421 0.92235 1.00000
Se3 Se 0.48802 0.51198 0.25461 1.00000
Se4 Se 0.00167 0.99833 0.74286 1.00000
Se5 Se 0.66928 0.33072 0.07479 1.00000
Se6 Se 0.33254 0.66746 0.40895 1.00000
Se7 Se 0.15812 0.31344 0.58819 1.00000
Se8 Se 0.82878 0.64294 0.91984 1.00000
Se9 Se 0.48970 0.98498 0.25540 1.00000
Se10 Se 0.68656 0.84188 0.58819 1.00000
Se11 Se 0.35706 0.17122 0.91984 1.00000
Se12 Se 0.01502 0.51030 0.25540 1.00000
Se13 Se 0.51198 0.48802 0.74539 1.00000
Se14 Se 0.17421 0.82579 0.07765 1.00000
Se15 Se 0.84245 0.15755 0.41202 1.00000
Se16 Se 0.66746 0.33254 0.59105 1.00000
Se17 Se 0.33072 0.66928 0.92521 1.00000
Se18 Se 0.99833 0.00167 0.25714 1.00000
Se19 Se 0.51030 0.01502 0.74460 1.00000
Se20 Se 0.17122 0.35706 0.08016 1.00000
Se21 Se 0.84188 0.68656 0.41181 1.00000
Se22 Se 0.98498 0.48970 0.74460 1.00000
Se23 Se 0.64294 0.82878 0.08016 1.00000
Se24 Se 0.31344 0.15812 0.41181 1.00000
